[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate

C44H77O10P — CID 156968831

About [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate

[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate (PubChem CID 156968831) has the molecular formula C44H77O10P and a molecular weight of 797.06 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
• PubChem CID: 156968831
• Molecular Formula: C44H77O10P
• Molecular Weight: 797.06 g/mol
• Exact Mass: 796.53
• IUPAC Name: [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H77O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(47)52-36-40(37-53-55(49,50)51)54-44(48)31-27-23-22-25-28-38-32-35-42(46)41(38)34-33-39(45)29-24-6-4-2/h22,25,32-35,38-41,45H,3-21,23-24,26-31,36-37H2,1-2H3,(H2,49,50,51)/b25-22-,34-33+/t38-,39-,40+,41+/m0/s1
• InChIKey: DKKUPQZABVCPQX-UFQMQDKOSA-N
• XLogP: 10.97
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.06
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate (CID 156968831) is [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

The InChIKey is DKKUPQZABVCPQX-UFQMQDKOSA-N. The full InChI is InChI=1S/C44H77O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(47)52-36-40(37-53-55(49,50)51)54-44(48)31-27-23-22-25-28-38-32-35-42(46)41(38)34-33-39(45)29-24-6-4-2/h22,25,32-35,38-41,45H,3-21,23-24,26-31,36-37H2,1-2H3,(H2,49,50,51)/b25-22-,34-33+/t38-,39-,40+,41+/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate?

[(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate has a molecular weight of 797.06 g/mol, XLogP of 10.97, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy-3-phosphonooxypropyl] henicosanoate is sourced from PubChem (CID 156968831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).